GENERAL INFO

Title: 000213560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.234661060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 0.7196 0.0513 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4636 -104.5484 -116.8696 1.7495 2.9350 -5.1508

JOB |

Energies

Energy Value Units
SCF Done: -837.234673548 Eh
Zero-point correction 0.373570 Eh
Thermal correction to Energy 0.393133 Eh
Thermal correction to Enthalpy 0.394077 Eh
Thermal correction to Gibbs Free Energy 0.324173 Eh
Sum of electronic and zero-point Energies -836.861103 Eh
Sum of electronic and thermal Energies -836.841541 Eh
Sum of electronic and thermal Enthalpies -836.840597 Eh
Sum of electronic and thermal Free Energies -836.910501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -0.6700 -0.0687 0.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5596 -106.9102 -115.4326 0.9903 -0.4228 7.0240

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